N-(1-cyano-4-methylcyclohexyl)-2-methylsulfonylethanesulfonamide

C11H20N2O4S2 — CID 55173887

IUPACN-(1-cyano-4-methylcyclohexyl)-2-methylsulfonylethanesulfonamide
SMILESCC1CCC(C#N)(NS(=O)(=O)CCS(C)(=O)=O)CC1
InChIInChI=1S/C11H20N2O4S2/c1-10-3-5-11(9-12,6-4-10)13-19(16,17)8-7-18(2,14)15/h10,13H,3-8H2,1-2H3
InChIKeyLWDROYSJRPLURN-UHFFFAOYSA-N
MW308.43 g/mol
LogP0.42
Rot. Bonds5

About N-(1-cyano-4-methylcyclohexyl)-2-methylsulfonylethanesulfonamide

N-(1-cyano-4-methylcyclohexyl)-2-methylsulfonylethanesulfonamide (PubChem CID 55173887) has the molecular formula C11H20N2O4S2 and a molecular weight of 308.43 g/mol. Its IUPAC name is N-(1-cyano-4-methylcyclohexyl)-2-methylsulfonylethanesulfonamide.

Molecular Properties

Compound NameN-(1-cyano-4-methylcyclohexyl)-2-methylsulfonylethanesulfonamide
PubChem CID55173887
Molecular FormulaC11H20N2O4S2
Molecular Weight308.43 g/mol
Exact Mass308.09
IUPAC NameN-(1-cyano-4-methylcyclohexyl)-2-methylsulfonylethanesulfonamide
SMILESCC1CCC(C#N)(NS(=O)(=O)CCS(C)(=O)=O)CC1
InChIInChI=1S/C11H20N2O4S2/c1-10-3-5-11(9-12,6-4-10)13-19(16,17)8-7-18(2,14)15/h10,13H,3-8H2,1-2H3
InChIKeyLWDROYSJRPLURN-UHFFFAOYSA-N
XLogP0.42
TPSA104.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-cyano-4-methylcyclohexyl)-4,4,4-trifluorobutane-1-sulfonamide
CID 83059551
(S)-N-(1-cyano-4-methylsulfonylcyclohexyl)-2-methylpropane-2-sulfinamide
CID 146287452
N-(1-cyano-4-methylsulfonylcyclohexyl)-2-methylpropane-2-sulfinamide
CID 156231130
N-(1-cyano-4-methylsulfonylcyclohexyl)methanesulfinamide
CID 156254993
(S)-N-(1-cyano-4-methylcyclohexyl)-2-methylpropane-2-sulfinamide;sulfur dioxide
CID 158218703
N-(2-cyanobutan-2-yl)-1-cyclohexylmethanesulfonamide
CID 54947839
N-(3-cyanopentan-3-yl)-1-cyclohexylmethanesulfonamide
CID 54947888
N-(1-cyano-4-methylcyclohexyl)-2-methoxyethanesulfonamide
CID 55014535
N-(1-cyano-4-methylcyclohexyl)ethanesulfonamide
CID 55138338
N-(1-cyano-4-ethylcyclohexyl)ethanesulfonamide
CID 55138339
N-[1-(aminomethyl)-4-methylcyclohexyl]-2-methylsulfonylethanesulfonamide
CID 55173690
N-[cyano(cyclohexyl)methyl]-2-methylsulfonylethanesulfonamide
CID 55173888

Frequently Asked Questions

What is the IUPAC name of N-(1-cyano-4-methylcyclohexyl)-2-methylsulfonylethanesulfonamide?
The IUPAC name of N-(1-cyano-4-methylcyclohexyl)-2-methylsulfonylethanesulfonamide (CID 55173887) is N-(1-cyano-4-methylcyclohexyl)-2-methylsulfonylethanesulfonamide.
What is the SMILES notation for N-(1-cyano-4-methylcyclohexyl)-2-methylsulfonylethanesulfonamide?
The canonical SMILES for N-(1-cyano-4-methylcyclohexyl)-2-methylsulfonylethanesulfonamide is CC1CCC(C#N)(NS(=O)(=O)CCS(C)(=O)=O)CC1.
What is the InChIKey of N-(1-cyano-4-methylcyclohexyl)-2-methylsulfonylethanesulfonamide?
The InChIKey is LWDROYSJRPLURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4S2/c1-10-3-5-11(9-12,6-4-10)13-19(16,17)8-7-18(2,14)15/h10,13H,3-8H2,1-2H3.
What are the key properties of N-(1-cyano-4-methylcyclohexyl)-2-methylsulfonylethanesulfonamide?
N-(1-cyano-4-methylcyclohexyl)-2-methylsulfonylethanesulfonamide has a molecular weight of 308.43 g/mol, XLogP of 0.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyano-4-methylcyclohexyl)-2-methylsulfonylethanesulfonamide is sourced from PubChem (CID 55173887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).